Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1182213

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1182213
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'Si', 'O']
  • Chemical System: Al-Ca-O-Si
  • Density: 2.224259255613065
  • Atomic Density: 0.06654248807044243
  • Unit Cell Volume: 1021.9034780907898
  • Molar Volume: 9.0500685120534
  • Full Formula: Ca4 Al8 Si8 O48
  • Reduced Formula: CaAl2(SiO6)2
  • Formula Anonymous: AB2C2D12
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -476.51290275
  • Final energy per atom: -7.0075426875
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.